Sennoside B
Internal ID | ec2d8de9-1844-4a58-97b2-544357785c32 |
Taxonomy | Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids |
IUPAC Name | (9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid |
SMILES (Canonical) | C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O |
SMILES (Isomeric) | C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O |
InChI | InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 |
InChI Key | IPQVTOJGNYVQEO-AIFLABODSA-N |
Popularity | 85 references in papers |
Molecular Formula | C42H38O20 |
Molecular Weight | 862.70 g/mol |
Exact Mass | 862.19564360 g/mol |
Topological Polar Surface Area (TPSA) | 348.00 Ų |
XlogP | 1.20 |
128-57-4 |
SennosideB |
EINECS 204-895-0 |
NSC 112930 |
MLS002473001 |
UNII-F887D1637W |
CHEBI:34975 |
F887D1637W |
SMR001397106 |
(9R,9'S)-4,4'-dihydroxy-10,10'-dioxo-5,5'-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-9,9',10,10'-tetrahydro-[9,9'-bianthracene]-2,2'-dicarboxylic acid |
There are more than 10 synonyms. If you wish to see them all click here. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase |
707.9 nM |
Potency |
via Super-PRED
|
CHEMBL1287622 | Q9Y468 | Lethal(3)malignant brain tumor-like protein 1 |
158.5 nM 158.5 nM 112.2 nM 112.2 nM |
Potency Potency Potency Potency |
via Super-PRED
via Super-PRED via Super-PRED via CMAUP |
CHEMBL5896 | O75164 | Lysine-specific demethylase 4A |
3693 nM |
AC50 |
via CMAUP
|
CHEMBL1741200 | Q2TB90 | Putative hexokinase HKDC1 |
9550 nM |
IC50 |
via CMAUP
|
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A |
316.2 nM |
Potency |
via Super-PRED
|
CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
125.9 nM 100 nM 100 nM |
Potency Potency Potency |
via Super-PRED
via CMAUP via Super-PRED |
CHEMBL1293227 | O75604 | Ubiquitin carboxyl-terminal hydrolase 2 |
1995.3 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL220 | P22303 | Acetylcholinesterase | 97.27% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.40% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.29% | 86.33% |
CHEMBL3194 | P02766 | Transthyretin | 89.11% | 90.71% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.90% | 99.17% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.47% | 99.23% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.45% | 94.73% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.07% | 96.09% |
CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.29% | 95.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.53% | 95.89% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.90% | 96.21% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.15% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Cassia fistula |
Reynoutria multiflora |
Rheum officinale |
Rheum palmatum |
Rheum tanguticum |
Senna alexandrina |
PubChem | 91440 |
NPASS | NPC92403 |
ChEMBL | CHEMBL445268 |
LOTUS | LTS0114872 |
wikiData | Q27116344 |